[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate

C24H32O4 — CID 15887259

IUPAC[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate
SMILESCC(=O)Oc1cc(C)cc2c1C(=O)[C@@H]1[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]1(C)O2
InChIInChI=1S/C24H32O4/c1-14-12-16(27-15(2)25)19-17(13-14)28-24(6)11-8-18-22(3,4)9-7-10-23(18,5)21(24)20(19)26/h12-13,18,21H,7-11H2,1-6H3/t18-,21+,23+,24-/m0/s1
InChIKeyNHIPNSHYWOZPTN-DAQNBYSMSA-N
MW384.52 g/mol
LogP5.50
Rot. Bonds1

About [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate

[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate (PubChem CID 15887259) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate.

Molecular Properties

Compound Name[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate
PubChem CID15887259
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate
SMILESCC(=O)Oc1cc(C)cc2c1C(=O)[C@@H]1[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]1(C)O2
InChIInChI=1S/C24H32O4/c1-14-12-16(27-15(2)25)19-17(13-14)28-24(6)11-8-18-22(3,4)9-7-10-23(18,5)21(24)20(19)26/h12-13,18,21H,7-11H2,1-6H3/t18-,21+,23+,24-/m0/s1
InChIKeyNHIPNSHYWOZPTN-DAQNBYSMSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate with MolForge

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Related Compounds

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[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
CID 15226676
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate
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[2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate
CID 10763647
[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
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(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
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(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
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1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate?
The IUPAC name of [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate (CID 15887259) is [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate.
What is the SMILES notation for [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate?
The canonical SMILES for [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate is CC(=O)Oc1cc(C)cc2c1C(=O)[C@@H]1[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]1(C)O2.
What is the InChIKey of [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate?
The InChIKey is NHIPNSHYWOZPTN-DAQNBYSMSA-N. The full InChI is InChI=1S/C24H32O4/c1-14-12-16(27-15(2)25)19-17(13-14)28-24(6)11-8-18-22(3,4)9-7-10-23(18,5)21(24)20(19)26/h12-13,18,21H,7-11H2,1-6H3/t18-,21+,23+,24-/m0/s1.
What are the key properties of [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate?
[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate has a molecular weight of 384.52 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate is sourced from PubChem (CID 15887259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).